PubChemLite - Schembl6444209 (C25H22FN7O5)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=NOC(=N5)NCC(=O)N

InChI

InChI=1S/C25H22FN7O5/c26-17-7-6-15(22-30-25(38-31-22)29-13-18(27)34)20-19(17)16(12-28-20)21(35)24(37)33-10-8-32(9-11-33)23(36)14-4-2-1-3-5-14/h1-7,12,28H,8-11,13H2,(H2,27,34)(H,29,30,31)

InChIKey

YLWPCQPLULZKCI-UHFFFAOYSA-N

Compound name

2-[[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]amino]acetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	520.17388	214.4
[M+Na]+	542.15582	218.3
[M-H]-	518.15932	220.9
[M+NH4]+	537.20042	214.0
[M+K]+	558.12976	214.0
[M+H-H2O]+	502.16386	202.3
[M+HCOO]-	564.16480	225.0
[M+CH3COO]-	578.18045	219.4
[M+Na-2H]-	540.14127	210.2
[M]+	519.16605	212.0
[M]-	519.16715	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.17388

214.4

[M+Na]+

542.15582

218.3

[M-H]-

518.15932

220.9

[M+NH4]+

537.20042

214.0

[M+K]+

558.12976

214.0

[M+H-H2O]+

502.16386

202.3

[M+HCOO]-

564.16480

225.0

[M+CH3COO]-

578.18045

219.4

[M+Na-2H]-

540.14127

210.2

[M]+

519.16605

212.0

[M]-

519.16715

212.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl6444209

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe